1,2-diamino-3-(hydroxymethyl)henicosan-4-one

C22H46N2O2 — CID 121302479

IUPAC1,2-diamino-3-(hydroxymethyl)henicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CO)C(N)CN
InChIInChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)20(19-25)21(24)18-23/h20-21,25H,2-19,23-24H2,1H3
InChIKeyQUUVAQPPIGMBLA-UHFFFAOYSA-N
MW370.62 g/mol
LogP4.71
Rot. Bonds20

About 1,2-diamino-3-(hydroxymethyl)henicosan-4-one

1,2-diamino-3-(hydroxymethyl)henicosan-4-one (PubChem CID 121302479) has the molecular formula C22H46N2O2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 1,2-diamino-3-(hydroxymethyl)henicosan-4-one.

Molecular Properties

Compound Name1,2-diamino-3-(hydroxymethyl)henicosan-4-one
PubChem CID121302479
Molecular FormulaC22H46N2O2
Molecular Weight370.62 g/mol
Exact Mass370.36
IUPAC Name1,2-diamino-3-(hydroxymethyl)henicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CO)C(N)CN
InChIInChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)20(19-25)21(24)18-23/h20-21,25H,2-19,23-24H2,1H3
InChIKeyQUUVAQPPIGMBLA-UHFFFAOYSA-N
XLogP4.71
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-hydroxyoctadecan-3-one
CID 631
(2S)-1,2-diaminotetradecan-3-one
CID 94859791
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
(2S)-2-amino-3-tetradecanoylpentanedioic acid
CID 166523783
2-amino-3-methyldodecan-4-one
CID 116612115
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
3-(aminomethyl)hexadecan-4-one
CID 116575209
trisodium;1,2-diaminooctadecan-3-one;triacetate
CID 173291245
4-amino-5-oxo-3-tetradecanoyloctadecanamide
CID 175156967
[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium
CID 70678614
13-pentadecylheptacosane-12,14-dione
CID 141100144
11-propylhenicosane-10,12-dione
CID 57313364

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-3-(hydroxymethyl)henicosan-4-one?
The IUPAC name of 1,2-diamino-3-(hydroxymethyl)henicosan-4-one (CID 121302479) is 1,2-diamino-3-(hydroxymethyl)henicosan-4-one.
What is the SMILES notation for 1,2-diamino-3-(hydroxymethyl)henicosan-4-one?
The canonical SMILES for 1,2-diamino-3-(hydroxymethyl)henicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)C(CO)C(N)CN.
What is the InChIKey of 1,2-diamino-3-(hydroxymethyl)henicosan-4-one?
The InChIKey is QUUVAQPPIGMBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)20(19-25)21(24)18-23/h20-21,25H,2-19,23-24H2,1H3.
What are the key properties of 1,2-diamino-3-(hydroxymethyl)henicosan-4-one?
1,2-diamino-3-(hydroxymethyl)henicosan-4-one has a molecular weight of 370.62 g/mol, XLogP of 4.71, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-3-(hydroxymethyl)henicosan-4-one is sourced from PubChem (CID 121302479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).